Oxidation process of an Al micro-cluster

✍ Scribed by T Hoshino; A Sekino; M Hata; M Tsuda

• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 145 KB
• Volume: 162-163
• Category: Article
• ISSN: 0169-4332
• DOI: 10.1016/s0169-4332(00)00229-4

✦ Synopsis

Quantum theoretical calculations have been performed to obtain the lowest energy reaction path for the oxidation of an Ž . Al micro-cluster with an O molecule. In reactions with a ground state O molecule spin triplet state , a very low potential 2 2 energy barrier of 0.2 eV exists for the adhesion of an O molecule to an Al cluster and the stabilization energy of the final 2 Ž . product is 3.0 eV. In reactions with an electronically excited O molecule spin singlet state , no energy barrier exists during 2

the reaction and the oxidation of the Al cluster proceeds spontaneously, giving a stabilization energy of 7.7 eV. Since the ground electronic state of the initial reactant is the triplet state and the most stable final product is the singlet state, an inter-system crossing from the triplet to the singlet state is expected to occur during the oxidation process.